EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	Name	Aspergillussanone I
	Molecular Formula	C38H50O8
	IUPAC Name*	2,4,6,9-tetrahydroxy-5,7-dimethyl-2-[3,7,11-trimethyl-13-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)trideca-2,6,10-trienyl]phenalene-1,3-dione
	SMILES	CC(=CCCC(C)=CCC1(O)C(=O)c2c(O)cc(C)c3c(O)c(C)c(O)c(c23)C1=O)CCC=C(C)CCC1OC(C)(C)OC1(C)C
	InChI	InChI=1S/C38H50O8/c1-21(12-10-14-22(2)16-17-27-36(6,7)46-37(8,9)45-27)13-11-15-23(3)18-19-38(44)34(42)29-26(39)20-24(4)28-30(29)31(35(38)43)33(41)25(5)32(28)40/h13-14,18,20,27,39-41,44H,10-12,15-17,19H2,1-9H3/b21-13+,22-14+,23-18+/t27?,38-/m0/s1
	InChIKey	WQVQGYAICGPPAB-NNLMPRKCSA-N
	Synonyms	NA
	CAS	NA
	PubChem CID	NA
	ChEMBL ID	NA

*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Diterpenoids Direct Parent: Diterpenoids	ClassyFire Version 1.0 PMID:27867422

NPs Species Source

	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference
	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.

**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name
	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name

NPs Physi-Chem Properties

Molecular Weight:	634.81	ALogp:	8.2
HBD:	4	HBA:	8
Rotatable Bonds:	11	Lipinski's rule of five:	Rejected
Polar Surface Area:	133.5	Aromatic Rings:	4
Heavy Atoms:	46	QED Weighted:	0.136

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.713	MDCK Permeability:	0.00001310
Pgp-inhibitor:	0.987	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.044	20% Bioavailability (F20%):	0.973
30% Bioavailability (F30%):	0.042

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.007	Plasma Protein Binding (PPB):	96.83%
Volume Distribution (VD):	2.224	Fu:	3.18%

ADMET: Metabolism

CYP1A2-inhibitor:	0.088	CYP1A2-substrate:	0.234
CYP2C19-inhibitor:	0.727	CYP2C19-substrate:	0.429
CYP2C9-inhibitor:	0.903	CYP2C9-substrate:	0.91
CYP2D6-inhibitor:	0.485	CYP2D6-substrate:	0.137
CYP3A4-inhibitor:	0.28	CYP3A4-substrate:	0.473

ADMET: Excretion

Clearance (CL):

2.355

Half-life (T1/2):

0.01

ADMET: Toxicity

hERG Blockers:	0.003	Human Hepatotoxicity (H-HT):	0.85
Drug-inuced Liver Injury (DILI):	0.926	AMES Toxicity:	0.508
Rat Oral Acute Toxicity:	0.064	Maximum Recommended Daily Dose:	0.402
Skin Sensitization:	0.15	Carcinogencity:	0.959
Eye Corrosion:	0.003	Eye Irritation:	0.007
Respiratory Toxicity:	0.386

*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs					Similar Drugs
NPs ID	NPs 2D Structure	Similarity Score			TTD ID	Drug 2D Structure	Similarity Score
ENC003494		0.674			D03VFL		0.305
ENC003114		0.644			D09XWD		0.297
ENC003842		0.635			D05XQE		0.271
ENC003496		0.635			D0WY9N		0.256
ENC005337		0.631			D0FX2Q		0.249
ENC005338		0.630			D0Q0PR		0.235
ENC005339		0.611			D01ZUA		0.233
ENC005340		0.596			D0G3DL		0.216
ENC003495		0.576			D04ITO		0.215
ENC004068		0.383			D05CHI		0.210

*Note: the compound similarity was calculated by RDKIT.